4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]propoxy]benzonitrile

C17H21N3O2 — CID 60500512

IUPAC4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]propoxy]benzonitrile
SMILESCc1noc(C)c1CN(C)CCCOc1ccc(C#N)cc1
InChIInChI=1S/C17H21N3O2/c1-13-17(14(2)22-19-13)12-20(3)9-4-10-21-16-7-5-15(11-18)6-8-16/h5-8H,4,9-10,12H2,1-3H3
InChIKeyCHXVMADSKAGNEZ-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.06
Rot. Bonds7

About 4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]propoxy]benzonitrile

4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]propoxy]benzonitrile (PubChem CID 60500512) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]propoxy]benzonitrile
PubChem CID60500512
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]propoxy]benzonitrile
SMILESCc1noc(C)c1CN(C)CCCOc1ccc(C#N)cc1
InChIInChI=1S/C17H21N3O2/c1-13-17(14(2)22-19-13)12-20(3)9-4-10-21-16-7-5-15(11-18)6-8-16/h5-8H,4,9-10,12H2,1-3H3
InChIKeyCHXVMADSKAGNEZ-UHFFFAOYSA-N
XLogP3.06
TPSA62.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenoxy)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylethanamine
CID 78790279
N-[(4-cyanophenyl)methyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-methylbenzamide
CID 55580007
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 86830542
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-N-[(4-propoxyphenyl)methyl]acetamide
CID 87016607
2-[(4-cyanophenyl)sulfonyl-methylamino]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylacetamide
CID 55621554
4-cyano-N-cyclopropyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzenesulfonamide
CID 47060007
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-N,N-dimethylpropane-1-sulfonamide
CID 91829294
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(4-propoxyphenyl)methanesulfonamide
CID 75474791
4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethoxy]benzonitrile
CID 60669901
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-fluorobenzonitrile
CID 103792121
4-[3-[methyl(oxan-4-yl)amino]propoxy]benzonitrile
CID 43611129
ethyl 3-[2-(4-cyanophenoxy)ethyl-methylamino]propanoate
CID 62012609

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]propoxy]benzonitrile?
The IUPAC name of 4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]propoxy]benzonitrile (CID 60500512) is 4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]propoxy]benzonitrile.
What is the SMILES notation for 4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]propoxy]benzonitrile?
The canonical SMILES for 4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]propoxy]benzonitrile is Cc1noc(C)c1CN(C)CCCOc1ccc(C#N)cc1.
What is the InChIKey of 4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]propoxy]benzonitrile?
The InChIKey is CHXVMADSKAGNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-13-17(14(2)22-19-13)12-20(3)9-4-10-21-16-7-5-15(11-18)6-8-16/h5-8H,4,9-10,12H2,1-3H3.
What are the key properties of 4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]propoxy]benzonitrile?
4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]propoxy]benzonitrile has a molecular weight of 299.37 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]propoxy]benzonitrile is sourced from PubChem (CID 60500512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).